BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 18793

Title: Solution structure of BCL-xL in complex with PUMA BH3 peptide   PubMed: 23340338

Authors: Viacava Follis, Ariele; Royappa, Grace; Kriwacki, Richard

Citation: Follis, Ariele Viacava; Chipuk, Jerry; Fisher, John; Yun, Mi-Kyung; Grace, Christy; Nourse, Amanda; Baran, Katherine; Ou, Li; Min, Lie; White, Stephen; Green, Douglas; Kriwacki, Richard. "PUMA binding induces partial unfolding within BCL-xL to disrupt p53 binding and promote apoptosis."  Nat. Chem. Biol. 9, 163-168 (2013).

Assembly members:
BCL-xL_comp, polymer, 180 residues, 19845.008 Da.
PUMA_BH3, polymer, 25 residues, 3053.351 Da.

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
BCL-xL_comp: MSAMSQSNRELVVDFLSYKL SQKGYSWSQFSDVEENRTEA PEGTESEAVKQALREAGDEF ELRYRRAFSDLTSQLHITPG TAYQSFEQVVNELFRDGVNW GRIVAFFSFGGALCVESVDK EMQVLVSRIAAWMATYLNDH LEPWIQENGGWDTFVELYGN NAAAESRKGQERLEHHHHHH
PUMA_BH3: EEQWAREIGAQLRRMADDLN AQYER

Data sets:
Data typeCount
13C chemical shifts541
15N chemical shifts173
1H chemical shifts481

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1BCL-xL_comp1
2PUMA_BH32

Entities:

Entity 1, BCL-xL_comp 180 residues - 19845.008 Da.

Wild-type Human protein with truncation of 22 C terminal residues and disordered loop between alpha helices 1 and 2

1   METSERALAMETSERGLNSERASNARGGLU
2   LEUVALVALASPPHELEUSERTYRLYSLEU
3   SERGLNLYSGLYTYRSERTRPSERGLNPHE
4   SERASPVALGLUGLUASNARGTHRGLUALA
5   PROGLUGLYTHRGLUSERGLUALAVALLYS
6   GLNALALEUARGGLUALAGLYASPGLUPHE
7   GLULEUARGTYRARGARGALAPHESERASP
8   LEUTHRSERGLNLEUHISILETHRPROGLY
9   THRALATYRGLNSERPHEGLUGLNVALVAL
10   ASNGLULEUPHEARGASPGLYVALASNTRP
11   GLYARGILEVALALAPHEPHESERPHEGLY
12   GLYALALEUCYSVALGLUSERVALASPLYS
13   GLUMETGLNVALLEUVALSERARGILEALA
14   ALATRPMETALATHRTYRLEUASNASPHIS
15   LEUGLUPROTRPILEGLNGLUASNGLYGLY
16   TRPASPTHRPHEVALGLULEUTYRGLYASN
17   ASNALAALAALAGLUSERARGLYSGLYGLN
18   GLUARGLEUGLUHISHISHISHISHISHIS

Entity 2, PUMA_BH3 25 residues - 3053.351 Da.

1   GLUGLUGLNTRPALAARGGLUILEGLYALA
2   GLNLEUARGARGMETALAASPASPLEUASN
3   ALAGLNTYRGLUARG

Samples:

sample_1: BCL-xL_comp, [U-100% 13C; U-100% 15N; U-95% 2H; Ile,Leu,Val C1H3], 0.9 mM; sodium phosphate 10 mM; sodium chloride 40 mM; NaN3 0.1%; H2O 92%; D2O 8%; PUMA BH3 0.9 mM

sample_2: BCL-xL, [U-100% 13C; U-100% 15N], 0.9 mM; sodium phosphate 10 mM; sodium chloride 40 mM; NaN3 0.1%; H2O 92%; D2O 8%; PUMA BH3 0.9 mM

sample_conditions_1: ionic strength: 50 mM; pH: 7.0; pressure: 1 atm; temperature: 273 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-1H TOCSY 14N editedsample_1isotropicsample_conditions_1
2D 1H-1H NOESY 14N editedsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection, processing

CARA, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift assignment, peak picking, structure solution

AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement

NMR spectrometers:

  • Bruker Avance 800 MHz
  • Bruker Avance 600 MHz

Related Database Links:

GB CAA80661 AAB51243 AAI36482 AAK31316 AAK39542 AAK39543
BMRB 18238 18250 18792
PDB
DBJ BAE87681 BAG60965 BAJ21035
REF NP_001120713 NP_055232 XP_001110051 XP_001168764 XP_001168815
SP Q9BXH1